iterations/neb0_image05_iter40_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.424043426950E+04 0.42404E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.425018840640E+03 -0.46655E+04 -0.45701E+04 3351 0.329E+02
DAV: 3 -0.941749213878E+03 -0.51673E+03 -0.51444E+03 3120 0.118E+02
DAV: 4 -0.954161037029E+03 -0.12412E+02 -0.12365E+02 3174 0.196E+01
DAV: 5 -0.954570237154E+03 -0.40920E+00 -0.40866E+00 3201 0.322E+00 0.812E+01
DAV: 6 -0.846516848747E+03 0.10805E+03 -0.46997E+02 3048 0.347E+01 0.375E+01
DAV: 7 -0.846039534933E+03 0.47731E+00 -0.14525E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.845679675497E+03 0.35986E+00 -0.97459E-01 3165 0.239E+00 0.594E+00
DAV: 9 -0.845603986968E+03 0.75689E-01 -0.42864E-01 3183 0.150E+00 0.863E-01
DAV: 10 -0.845598966518E+03 0.50204E-02 -0.69442E-02 3120 0.601E-01 0.576E-01
DAV: 11 -0.845592303784E+03 0.66627E-02 -0.72228E-03 3138 0.237E-01 0.318E-01
DAV: 12 -0.845585606687E+03 0.66971E-02 -0.72905E-03 3174 0.293E-01 0.136E-01
DAV: 13 -0.845583515633E+03 0.20911E-02 -0.65830E-03 3147 0.316E-01 0.232E-01
DAV: 14 -0.845583797726E+03 -0.28209E-03 -0.33737E-03 3093 0.108E-01 0.219E-01
DAV: 15 -0.845583875376E+03 -0.77649E-04 -0.33744E-04 3084 0.375E-02 0.205E-01
DAV: 16 -0.845590334721E+03 -0.64593E-02 -0.12103E-02 2967 0.214E-01 0.339E-01
DAV: 17 -0.845595298298E+03 -0.49636E-02 -0.24811E-03 3120 0.127E-01 0.442E-01
DAV: 18 -0.845597386743E+03 -0.20884E-02 -0.56194E-04 3759 0.881E-02 0.455E-01
DAV: 19 -0.845599419487E+03 -0.20327E-02 -0.56267E-04 4389 0.120E-01 0.476E-01
DAV: 20 -0.845602433967E+03 -0.30145E-02 -0.14960E-03 4389 0.190E-01 0.535E-01
DAV: 21 -0.845600801849E+03 0.16321E-02 -0.97121E-04 3273 0.110E-01 0.512E-01
DAV: 22 -0.845600842817E+03 -0.40968E-04 -0.19043E-04 3138 0.219E-02 0.501E-01
DAV: 23 -0.845601699333E+03 -0.85652E-03 -0.14150E-04 3606 0.530E-02 0.530E-01
DAV: 24 -0.845599720562E+03 0.19788E-02 -0.12853E-03 4425 0.142E-01 0.448E-01
DAV: 25 -0.845598208604E+03 0.15120E-02 -0.33240E-03 3741 0.172E-01 0.374E-01
DAV: 26 -0.845597483610E+03 0.72499E-03 -0.22082E-03 3120 0.125E-01 0.352E-01
DAV: 27 -0.845596648123E+03 0.83549E-03 -0.76042E-04 3669 0.103E-01 0.371E-01
DAV: 28 -0.845596713227E+03 -0.65104E-04 -0.35164E-04 3012 0.389E-02 0.343E-01
DAV: 29 -0.845595384331E+03 0.13289E-02 -0.90060E-04 4497 0.135E-01 0.356E-01
DAV: 30 -0.845593350222E+03 0.20341E-02 -0.88661E-04 3894 0.104E-01 0.396E-01
DAV: 31 -0.845593492657E+03 -0.14243E-03 -0.35583E-04 3525 0.545E-02 0.353E-01
DAV: 32 -0.845597228975E+03 -0.37363E-02 -0.70312E-03 3912 0.286E-01 0.254E-01
DAV: 33 -0.845600971705E+03 -0.37427E-02 -0.69569E-03 3273 0.260E-01 0.373E-01
DAV: 34 -0.845600760711E+03 0.21099E-03 -0.15521E-03 3084 0.767E-02 0.320E-01
DAV: 35 -0.845600438276E+03 0.32243E-03 -0.10118E-03 3093 0.677E-02 0.215E-01
DAV: 36 -0.845600275884E+03 0.16239E-03 -0.58386E-04 3084 0.484E-02 0.150E-01
DAV: 37 -0.845600821784E+03 -0.54590E-03 -0.21744E-04 4101 0.656E-02 0.178E-01
DAV: 38 -0.845601501036E+03 -0.67925E-03 -0.48808E-04 3930 0.767E-02 0.221E-01
DAV: 39 -0.845602135794E+03 -0.63476E-03 -0.20294E-04 3732 0.699E-02 0.244E-01
DAV: 40 -0.845603176422E+03 -0.10406E-02 -0.68561E-04 3219 0.891E-02 0.304E-01
DAV: 41 -0.845603396293E+03 -0.21987E-03 -0.28915E-04 3102 0.338E-02 0.328E-01
DAV: 42 -0.845603464307E+03 -0.68014E-04 -0.74686E-06 2031 0.675E-03 0.331E-01
DAV: 43 -0.845603470656E+03 -0.63492E-05 -0.21237E-06 1788 0.315E-03
1 F= -.84560347E+03 E0= -.84560742E+03 d E =0.118350E-01